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Copper(II) and Nickel(II) Complexes of Tridentate Hydrazide and Schiff Base Ligands Containing Phenyl and Naphthalyl Groups: Synthesis, Structural, Molecular Docking and Density Functional Study

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Abstract

In the present study, we report the synthesis, characterization, molecular docking and theoretical studies of two new copper(II) [Cu2(L1)2(py)2]·H2O (1) and nickel(II) [Ni(L2)2] (2) coordination complexes, which are made through the coordination of (E)-N′-(5-bromo-2-hydroxybenzylidene) benzohydrazide (H2L1) and 1-((E)-(2-methoxyphenylimino) methyl) naphthalene-2-ol (HL2), respectively. The H2L1 and HL2 acts as deprotonated tridentate hydrazide and Schiff base ligands containing phenyl and naphthalyl groups, respectively. The molecular structure of (1) and (2) have been confirmed by single crystal X-ray diffraction studies and belongs to the monoclinic and triclinic system of the space group C2/c and P-1, respectively. The X-ray structural determination showed that the structure around Cu(II) was phenoxo-bridged distorted square pyramidal geometry for (1), while complex (2) display octahedral geometry around Ni(II). Binding affinity of (1) and (2) with the DNA generated from molecular docking was − 8.2 and − 9.2 kcal/mol, respectively, while H-pylori urease with binding affinity of − 9.3 and − 12.8 kcal/mol, respectively as predicted with Auto Dock Vina using DFT. The absorption and vibrational analysis of (1) and (2) have been carried out by the long-range corrected density functional theory (LC-DFT). The natural bonding orbital (NBO) analysis has been used to get insight into non-covalent interactions. From LC-DFT calculations, various parameters such as natural population analysis, atomic charges, and HOMO–LUMO energies have been obtained.

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Acknowledgements

Author thanks the Sophisticated Analytical Instrument Facility (SAIF), IIT Patna for single crystal data collection of copper complex (1) and nickel complex (2). We thanks to Head, Department of Chemistry, NIT Patna for making available spectral facility. Financial assistance received from the Council of Scientific and Industrial Research, New Delhi, India (Grant No. 01(2856)/16/EMR-II) is gratefully acknowledged. B. Mohan thankful to CSIR, New Delhi, India for JRF fellowship. Raman K. Singh is thankful to the University Grants Commission (UGC)-BSR Research Start-Up Grant, No. F. 30-347/2019(BSR), and is grateful to Professor T. Taketsugu, Hokkaido University, Japan for providing the computational facilities. The author from King Khalid University are thankful to Deanship of Scientific Research at King Khalid University for funding the work through Research Project under Grant Number (GRP-69-41).

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Authors and Affiliations

  1. Department of Chemistry, National Institute of Technology Patna, Patna, Bihar, 800005, India

    N. Noorussabah, Mukesh Choudhary, Bharti Mohan & Khursheed Ahmad

  2. Department of Chemistry, Indian Institute of Technology Patna, Patna, Bihar, 801106, India

    Neeladri Das & Khushwant Singh

  3. Department of Chemistry, Jagdam College, Jai Prakash University, Chapra, Bihar, 841301, India

    Raman K. Singh

  4. Department of Physics, College of Science, King Khalid University, P.O. Box 9004, Abha, 61413, Saudi Arabia

    Shabbir Muhammad

  5. Division of Chemical Engineering, Konkuk University, 120 Neungdong-ro, Gwangjin-gu, Seoul, 05029, South Korea

    Santosh Kumar

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Noorussabah, N., Choudhary, M., Das, N. et al. Copper(II) and Nickel(II) Complexes of Tridentate Hydrazide and Schiff Base Ligands Containing Phenyl and Naphthalyl Groups: Synthesis, Structural, Molecular Docking and Density Functional Study. J Inorg Organomet Polym 30, 4426–4440 (2020). https://doi.org/10.1007/s10904-020-01610-w

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